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dc.contributor.authorLi, Boyan
dc.contributor.authorCasamayou-Boucau, Yannick
dc.contributor.authorCalvet, Amandine
dc.contributor.authorRyder, Alan G.
dc.date.accessioned2017-10-31T15:33:24Z
dc.date.issued2017-10-30
dc.identifier.citationLi, Boyan, Casamayou-Boucau, Yannick, Calvet, Amandine, & Ryder, Alan G. (2017). Chemometric approaches to Low-content quantification (LCQ) in solid-state mixtures using Raman mapping spectroscopy. Analytical Methods. doi: 10.1039/C7AY01778Ben_IE
dc.identifier.issn1759-9679
dc.identifier.urihttp://hdl.handle.net/10379/6947
dc.description.abstractThe low-content quantification (LCQ) of active pharmaceutical ingredients or impurities in solid mixtures is important in pharmaceutical manufacturing and analysis. We previously demonstrated the feasibility of using Raman mapping of micro-scale heterogeneity of solid-state samples combined with partial least squares (PLS) regression for LCQ in a binary system.1 However, PLS is limited by the need for relatively high calibration sample numbers to attain high accuracy, and a rather significant computational time requirement for the large Raman maps. Here we evaluated alternative chemometric methods which might overcome these issues. The methods were: net analyte signal coupled with classical least squares (NAS-CLS), multivariate curve resolution (MCR), principal component analysis with CLS (PCA-CLS), and the ratio of characteristic analyte/matrix bands combined with shape-preserving piecewise cubic polynomial interpolation curve fitting (BR-PCHIP). For high (>1.0%) piracetam analyte content, all methods were accurate with relative errors of prediction (REP) of:en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherRoyal Society of Chemistryen_IE
dc.relation.ispartofAnalytical Methodsen
dc.subjectRaman spectroscopyen_IE
dc.subjectPharmaceutical Analysisen_IE
dc.subjectChemistryen_IE
dc.titleChemometric approaches to low-content quantification (LCQ) in solid-state mixtures using Raman mapping spectroscopy.en_IE
dc.typeArticleen_IE
dc.date.updated2017-10-31T09:12:55Z
dc.identifier.doi10.1039/C7AY01778B
dc.local.publishedsourcehttp://dx.doi.org/10.1039/C7AY01778Ben_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funder|~|1267883|~|
dc.description.embargo2018-10-30
dc.internal.rssid13381421
dc.local.contactAlan Ryder, School Of Chemistry, Room 213, Arts/Science Building, Nui Galway. 2943 Email: alan.ryder@nuigalway.ie
dc.local.copyrightcheckedNo
dc.local.versionACCEPTED
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